2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 652494
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)c1c2c(ccc1)CCC2)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1cccc2c1CCC2)CC(=O)N)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-2-15(24-11-5-10-21-24)19-22-18(12-17(20)26)23-25(19)16-9-4-7-13-6-3-8-14(13)16/h4-5,7,9-11,15H,2-3,6,8,12H2,1H3,(H2,20,26)
• InChIKey: JQXHHJXXJCNSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.847515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0792332
• LogD (pH = 7.4): 3.0793533
• Log P: 3.079355
• Molar Refractivity: 111.1266 cm^3
• Polarizability: 37.895912 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.98
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 6